1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone

C10H15NO — CID 175636664

IUPAC1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone
SMILESC#CCCN1CCC[C@H]1C(C)=O
InChIInChI=1S/C10H15NO/c1-3-4-7-11-8-5-6-10(11)9(2)12/h1,10H,4-8H2,2H3/t10-/m0/s1
InChIKeyVZZMSCSCGVNOEC-JTQLQIEISA-N
MW165.24 g/mol
LogP1.06
Rot. Bonds3

About 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone

1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone (PubChem CID 175636664) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone
PubChem CID175636664
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone
SMILESC#CCCN1CCC[C@H]1C(C)=O
InChIInChI=1S/C10H15NO/c1-3-4-7-11-8-5-6-10(11)9(2)12/h1,10H,4-8H2,2H3/t10-/m0/s1
InChIKeyVZZMSCSCGVNOEC-JTQLQIEISA-N
XLogP1.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-pent-3-ynylpiperidin-2-yl)ethanone
CID 104807764
1-but-3-ynyl-N-methylpiperidine-2-carboxamide
CID 63656435
1-[1-(3-fluoropropyl)piperidin-2-yl]ethanone
CID 81105928
1-[1-(5-hydroxypentyl)piperidin-2-yl]ethanone
CID 63844463
benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
CID 10061025
1-(1-but-3-ynylpiperidin-4-yl)ethanone
CID 63846870
1-[1-(4,4,4-trifluorobutyl)piperidin-2-yl]ethanone
CID 115513976
1-but-3-ynyl-4-methylpiperidine-2-carboxylic acid
CID 114426543
1-[1-(cyclohexylmethyl)piperidin-2-yl]ethanone
CID 63844288
1-[1-(2-hydroxy-2-methylpropyl)piperidin-2-yl]ethanone
CID 63844987
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
(2S)-1-prop-2-ynylpyrrolidine-2-carboxylic acid
CID 34180665

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone (CID 175636664) is 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone is C#CCCN1CCC[C@H]1C(C)=O.
What is the InChIKey of 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone?
The InChIKey is VZZMSCSCGVNOEC-JTQLQIEISA-N. The full InChI is InChI=1S/C10H15NO/c1-3-4-7-11-8-5-6-10(11)9(2)12/h1,10H,4-8H2,2H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone?
1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone has a molecular weight of 165.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-but-3-ynylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 175636664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).